NCID-ZINC04692575

MMsINC code: MMs02394079

• Type: Neutral
• Formula: C₄₀H₅₆N₂
• SMILES: N(/N=C/C=C(\C=C\C=C(/C=C\C=1C(CCCC=1C)(C)C)\C)/C)=C\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C
• InChI: InChI=1/C40H56N2/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-42-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26,29-30H,13-14,19-20,27-28H2,1-10H3/b17-11+,18-12+,23-21-,24-22+,31-15+,32-16-,33-25+,34-26-,41-29+,42-30+

Potential Energy
Epot(MMFF94)=274.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.902 g/mol
• logS: -15.9792
• SlogP: 12.1062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0231806
• Sterimol/B1: 3.43616
• Sterimol/B2: 4.29633
• Sterimol/B3: 5.61298
• Sterimol/B4: 6.95866
• Sterimol/L: 27.4408

Surface and Volume Properties

• Accessible surface: 1027.55
• Positive charged surface: 671.419
• Negative charged surface: 356.126
• Volume: 642.75
• Hydrophobic surface: 903.664
• Hydrophilic surface: 123.886

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0